4-(2-cyclopropylpyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 683712
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C18H25N5O2/c1-22-8-9-23(12-18(22)5-4-15(24)19-7-6-18)17(25)14-10-20-16(21-11-14)13-2-3-13/h10-11,13H,2-9,12H2,1H3,(H,19,24)
• InChIKey: UPKYBKMAWNRSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropylpyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2-cyclopropylpyrimidine-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.918538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5953295
• LogD (pH = 7.4): -0.8994841
• Log P: -0.45556167
• 摩尔折射率: 94.3819 cm^3
• 极化性: 35.81907 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.55
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2