1-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 688155
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)19-15-23(12-5-11-22(19)14-18-8-9-18)20(25)10-13-24-17(3)6-4-7-21(24)26/h4,6-7,16,18-19H,5,8-15H2,1-3H3
• InChIKey: LYHKCNNDYFNKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-6-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): -1.6269722
• LogD (pH = 7.4): -0.45613354
• Log P: 1.7897431
• 摩尔折射率: 107.4326 cm^3
• 极化性: 40.680706 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6