1-methyl-9-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 402108
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1oc(cc1)CN1CCCC1)CC2
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H28N4O3/c1-21-13-8-20-18(25)19(21)6-11-23(12-7-19)17(24)16-5-4-15(26-16)14-22-9-2-3-10-22/h4-5H,2-3,6-14H2,1H3,(H,20,25)
• InChIKey: SBEOGNPEKBWLSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.402918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9468894
• LogD (pH = 7.4): -1.1103961
• Log P: -0.42317465
• 摩尔折射率: 99.6073 cm^3
• 极化性: 37.915356 Å^3
• 极化表面积: 69.03 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.69
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 3