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

• ChemBase编号: 715525
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [C@H]1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)[C@H]2[C@@H]1CNC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H29N3O2/c1-26-17-6-3-14(4-7-17)10-23-11-15-2-5-16(13-23)24(12-15)21(25)20-18-8-22-9-19(18)20/h3-4,6-7,15-16,18-20,22H,2,5,8-13H2,1H3/t15-,16+,18-,19+,20+/m0/s1
• InChIKey: QQOLARMXTPHNAU-KRFUXDQASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-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-ylcarbonyl]-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): -4.9130316
• LogD (pH = 7.4): -2.973328
• Log P: 0.8817317
• 摩尔折射率: 101.5772 cm^3
• 极化性: 39.971004 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4