4-(cyclopropylmethyl)-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 641995
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(CN(C(=O)c2c(N3CCOCC3)nccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)19-15-25(9-7-20(27)26(19)14-17-5-6-17)22(28)18-4-3-8-23-21(18)24-10-12-29-13-11-24/h3-4,8,16-17,19H,5-7,9-15H2,1-2H3
• InChIKey: NVSOHPJFHLCCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-morpholin-4-ylpyridin-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.675346
• LogD (pH = 7.4): 1.8041561
• Log P: 1.8060949
• 摩尔折射率: 112.3765 cm^3
• 极化性: 42.605843 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.43
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5