9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 318237
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)CCC2(N(CCN(C2)c2cc(ncc2)C)C)CC1)CC1CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H30N4O/c1-16-13-18(6-9-21-16)24-12-11-22(2)20(15-24)7-5-19(25)23(10-8-20)14-17-3-4-17/h6,9,13,17H,3-5,7-8,10-12,14-15H2,1-2H3
• InChIKey: KZHNKBXUPHMNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1152775
• LogD (pH = 7.4): -1.155257
• Log P: 1.1387216
• 摩尔折射率: 100.5241 cm^3
• 极化性: 38.66014 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.75
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3