(1S,9R)-11-{[5-hydroxy-1-methyl-4-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 227820
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CC2(CC1CC(C2)(C)C)C)C
• InChI: InChI=1S/C29H40N4O3/c1-28(2)10-22-11-29(3,17-28)18-32(22)16-24-27(36)25(34)9-21(30(24)4)15-31-12-19-8-20(14-31)23-6-5-7-26(35)33(23)13-19/h5-7,9,19-20,22,36H,8,10-18H2,1-4H3/t19-,20+,22?,29?/m1/s1
• InChIKey: BMWNCWWOEBAAQB-VUWLVBPJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[5-hydroxy-1-methyl-4-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{[5-hydroxy-1-methyl-4-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164283730
• PubChem CID: 71754939

理论计算性质

• Acid pKa: 11.607224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8471072
• LogD (pH = 7.4): 0.5524344
• Log P: 2.2620275
• 摩尔折射率: 147.8676 cm^3
• 极化性: 54.89225 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds