(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(piperidin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 583466
• 分子式: C21H29F2N3
• 平均质量: 361.4718664
• 单一同位素质量: 361.23295438
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CC1CCNCC1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CC1CCNCC1
• InChI: InChI=1S/C21H29F2N3/c22-18-3-1-2-16(19(18)23)17-13-26(12-14-4-8-24-9-5-14)20-15-6-10-25(11-7-15)21(17)20/h1-3,14-15,17,20-21,24H,4-13H2/t17-,20+,21+/m0/s1
• InChIKey: GYHABXLCFQZJHD-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(piperidin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(piperidin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(piperidin-4-ylmethyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2046266
• LogD (pH = 7.4): -2.6975398
• Log P: 2.5169108
• 摩尔折射率: 100.4436 cm^3
• 极化性: 38.84398 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.11
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3