1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclobutan-1-amine

• ChemBase编号: 564789
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C1(N)CCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(N)CCC1
• InChI: InChI=1S/C21H29N3O2/c1-26-16-5-3-14(4-6-16)17-13-24(20(25)21(22)9-2-10-21)18-15-7-11-23(12-8-15)19(17)18/h3-6,15,17-19H,2,7-13,22H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: SJMLAUGEBFLEOG-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclobutan-1-amine
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclobutan-1-amine
• 别名: (1-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclobutyl)amine

理论计算性质

JChem

• 摩尔折射率: 100.9825 cm^3
• 极化性: 39.972298 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6205149
• LogD (pH = 7.4): -0.3252521
• Log P: 1.4105214

Provided by Chembridge

• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.35