(3R,4S)-4-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 761563
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H29N3O3/c1-13-5-6-14(2)19-18(13)15(3)20(22-19)21(26)24-8-4-7-23(9-10-24)16-11-27-12-17(16)25/h5-6,16-17,22,25H,4,7-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: KUOKAGTXRSHNLW-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.613811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18255283
• LogD (pH = 7.4): 1.7090845
• Log P: 1.9482765
• 摩尔折射率: 106.6401 cm^3
• 极化性: 41.615383 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 2