9-(cyclopropylmethyl)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 500818
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: N1(C(=O)CN(CCOC)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: COCCN(CC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C20H36N4O3/c1-21(12-13-27-3)15-19(26)24-11-10-22(2)20(16-24)7-6-18(25)23(9-8-20)14-17-4-5-17/h17H,4-16H2,1-3H3
• InChIKey: MDEVSYYQRANZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[N-(2-methoxyethyl)-N-methylglycyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2473116
• LogD (pH = 7.4): -1.2469289
• Log P: -0.594679
• 摩尔折射率: 106.3347 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.58
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7