9-(cyclopropylmethyl)-4-(furan-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 406176
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cocc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1ccoc1
• InChI: InChI=1S/C19H29N3O2/c1-20-9-10-21(12-17-5-11-24-14-17)15-19(20)6-4-18(23)22(8-7-19)13-16-2-3-16/h5,11,14,16H,2-4,6-10,12-13,15H2,1H3
• InChIKey: XRQJMNHOLMOGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(furan-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(furan-3-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(3-furylmethyl)-1-methyl-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): -1.8102728
• LogD (pH = 7.4): -0.09649459
• Log P: 1.1986223
• 摩尔折射率: 94.717 cm^3
• 极化性: 36.88724 Å^3
• 极化表面积: 39.93 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: 1.34
• LOG S: -2.76
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4