butyl 4-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 841875
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C12(N(CCN(C1)Cc1occc1)C)CCN(C(=O)OCCCC)CC2
• Canonical SMILES: CCCCOC(=O)N1CCC2(CC1)CN(CCN2C)Cc1ccco1
• InChI: InChI=1S/C19H31N3O3/c1-3-4-13-25-18(23)22-9-7-19(8-10-22)16-21(12-11-20(19)2)15-17-6-5-14-24-17/h5-6,14H,3-4,7-13,15-16H2,1-2H3
• InChIKey: XOGXAVPQXNXLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: butyl 4-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: butyl 4-(2-furylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.861147
• LogD (pH = 7.4): 0.9033967
• Log P: 1.9426681
• 摩尔折射率: 98.1508 cm^3
• 极化性: 38.314262 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.56
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6