(1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 682740
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H31N3O/c1-25-18-6-3-15(4-7-18)10-23-11-16-2-5-17(13-23)24(12-16)14-21-19-8-22-9-20(19)21/h3-4,6-7,16-17,19-22H,2,5,8-14H2,1H3/t16-,17+,19-,20+,21+/m0/s1
• InChIKey: PMGANBDYZANGRG-GBMAXXPESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.190252
• LogD (pH = 7.4): -2.8886015
• Log P: 1.6556184
• 摩尔折射率: 101.8488 cm^3
• 极化性: 40.310753 Å^3
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.19
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5