(1S,6R)-9-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 711370
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1cc(c(N2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1N1CCCC1)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C20H29N3O2/c1-21-14-17-7-6-16(12-20(21)24)23(17)13-15-5-8-18(19(11-15)25-2)22-9-3-4-10-22/h5,8,11,16-17H,3-4,6-7,9-10,12-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: CAQIGGCLENLVOB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(3-methoxy-4-pyrrolidin-1-ylbenzyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2372313
• LogD (pH = 7.4): 0.34253943
• Log P: 1.9800248
• 摩尔折射率: 100.3455 cm^3
• 极化性: 38.47044 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.23
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4