(1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 404542
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)OC)OCC)CC1CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H30N2O3/c1-3-26-20-10-16(6-9-19(20)25-2)11-22-13-17-7-8-18(14-22)23(21(17)24)12-15-4-5-15/h6,9-10,15,17-18H,3-5,7-8,11-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: RTFJHEOIXRSQPI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3-ethoxy-4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28652328
• LogD (pH = 7.4): 1.9994928
• Log P: 2.494355
• 摩尔折射率: 101.7624 cm^3
• 极化性: 39.8496 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.15
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7