3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 321638
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2)C
• InChI: InChI=1S/C22H33N3O2/c1-14(2)18-13-25(11-5-10-24(18)12-16-8-9-16)22(27)20-15(3)23-17-6-4-7-19(26)21(17)20/h14,16,18,23H,4-13H2,1-3H3
• InChIKey: KCMFWWWVZDEYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.902128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45281148
• LogD (pH = 7.4): 1.233159
• Log P: 2.614383
• 摩尔折射率: 109.4104 cm^3
• 极化性: 41.496937 Å^3
• 极化表面积: 56.41 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.47
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4