(2R,3R,6R)-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 564580
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)NCc1occc1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C22H27N3O3/c1-27-19-7-3-2-6-17(19)18-14-25(22(26)23-13-16-5-4-12-28-16)20-15-8-10-24(11-9-15)21(18)20/h2-7,12,15,18,20-21H,8-11,13-14H2,1H3,(H,23,26)/t18-,20+,21+/m0/s1
• InChIKey: UQMDDXGDLSPZLU-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-N-(2-furylmethyl)-3-(2-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.643205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59765947
• LogD (pH = 7.4): 1.1666906
• Log P: 1.8712212
• 摩尔折射率: 106.3477 cm^3
• 极化性: 41.245808 Å^3
• 极化表面积: 57.95 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: 2.84
• LOG S: -4.41
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4