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

• ChemBase编号: 326983
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)nccc1N(C)C
• Canonical SMILES: CN(c1ccnc(n1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C20H32N6O/c1-23(2)17-7-10-21-19(22-17)26-13-12-24(3)20(15-26)8-6-18(27)25(11-9-20)14-16-4-5-16/h7,10,16H,4-6,8-9,11-15H2,1-3H3
• InChIKey: FAZGVHJNAMQNIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2353125
• LogD (pH = 7.4): 0.9423061
• Log P: 1.6828009
• 摩尔折射率: 109.4419 cm^3
• 极化性: 40.831577 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.59
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4