N,N-dimethyl-2-[(1S,5R)-6-[(2-methylnaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 425168
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(Cc2c3c(ccc2C)cccc3)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C23H31N3O/c1-17-8-10-19-6-4-5-7-21(19)22(17)15-26-13-18-9-11-20(26)14-25(12-18)16-23(27)24(2)3/h4-8,10,18,20H,9,11-16H2,1-3H3/t18-,20+/m0/s1
• InChIKey: AOWRRHTXMMWHNL-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(2-methylnaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(2-methylnaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(2-methyl-1-naphthyl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56533855
• LogD (pH = 7.4): 0.73875904
• Log P: 2.9531393
• 摩尔折射率: 111.6638 cm^3
• 极化性: 44.567745 Å^3
• 极化表面积: 26.79 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: 3.13
• LOG S: -4.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4