9-(cyclopropylmethyl)-1-methyl-4-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 546263
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)N1CCOCC1
• InChI: InChI=1S/C19H32N4O3/c1-20-8-9-23(18(25)21-10-12-26-13-11-21)15-19(20)5-4-17(24)22(7-6-19)14-16-2-3-16/h16H,2-15H2,1H3
• InChIKey: ARKLUAZOBLAEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(morpholin-4-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -2.6802676
• LogD (pH = 7.4): -0.98892826
• Log P: -0.54389584
• 摩尔折射率: 99.4068 cm^3
• 极化性: 38.61315 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 0.79
• LOG S: -2.53
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4