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

• ChemBase编号: 685461
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(ccn1)OC)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H29N5O2/c1-22-11-12-24(18-20-9-6-16(21-18)26-2)14-19(22)7-5-17(25)23(10-8-19)13-15-3-4-15/h6,9,15H,3-5,7-8,10-14H2,1-2H3
• InChIKey: NYPNMQDBMNHSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(4-methoxypyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(4-methoxypyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(4-methoxypyrimidin-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): -1.0238022
• LogD (pH = 7.4): 0.7400753
• Log P: 1.4170858
• 摩尔折射率: 101.4765 cm^3
• 极化性: 38.54387 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4