3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 631580
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc(n(c1=O)C)C(C)C)C
• InChI: InChI=1S/C22H35N3O2/c1-15(2)19-10-9-18(21(26)23(19)5)22(27)25-12-6-11-24(13-17-7-8-17)20(14-25)16(3)4/h9-10,15-17,20H,6-8,11-14H2,1-5H3
• InChIKey: ASNBQHFTAXEGKQ-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]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-6-isopropyl-1-methylpyridin-2-one
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-6-isopropyl-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8654461
• LogD (pH = 7.4): 0.31298828
• Log P: 2.5494854
• 摩尔折射率: 111.7185 cm^3
• 极化性: 42.522976 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.39
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5