9-(cyclopropylmethyl)-1-methyl-4-(2-methylfuran-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 610274
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)c(occ1)C
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H29N3O3/c1-15-17(6-12-26-15)19(25)23-11-10-21(2)20(14-23)7-5-18(24)22(9-8-20)13-16-3-4-16/h6,12,16H,3-5,7-11,13-14H2,1-2H3
• InChIKey: LUXBXCDFQOIONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylfuran-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methylfuran-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(2-methyl-3-furoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1705714
• LogD (pH = 7.4): 0.437682
• Log P: 0.7547793
• 摩尔折射率: 100.1958 cm^3
• 极化性: 38.148567 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3