3-methyl-8-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 572149
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1sc(cc1)CN1CCCC1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H29N3O2S/c1-20-15-19(24-18(20)23)7-4-11-22(12-8-19)14-17-6-5-16(25-17)13-21-9-2-3-10-21/h5-6H,2-4,7-15H2,1H3
• InChIKey: JGKKIQSWVVSNAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6051984
• LogD (pH = 7.4): -0.37609825
• Log P: 2.4497557
• 摩尔折射率: 101.2695 cm^3
• 极化性: 39.37435 Å^3
• 极化表面积: 36.02 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: 1.74
• LOG S: -2.33
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4