1-(3-methylpyridin-4-yl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepane

• ChemBase编号: 382845
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H25N3O/c1-16-15-22-9-8-20(16)23-10-5-11-24(13-12-23)21(25)19-14-18(19)17-6-3-2-4-7-17/h2-4,6-9,15,18-19H,5,10-14H2,1H3/t18-,19+/m0/s1
• InChIKey: WJYHHAGNHBSNIS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7271656
• LogD (pH = 7.4): 1.7873642
• Log P: 2.7116315
• 摩尔折射率: 100.6004 cm^3
• 极化性: 38.254547 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3