8-[(5-chlorothiophen-2-yl)methyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 570332
• 分子式: C20H32ClN3O2S
• 平均质量: 414.00498
• 单一同位素质量: 413.19037596
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1sc(cc1)Cl)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)Cc1ccc(s1)Cl)C)C
• InChI: InChI=1S/C20H32ClN3O2S/c1-16(2)13-22(3)9-4-10-24-15-20(26-19(24)25)7-11-23(12-8-20)14-17-5-6-18(21)27-17/h5-6,16H,4,7-15H2,1-3H3
• InChIKey: RVBXLYOOTRPCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chlorothiophen-2-yl)methyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-chlorothiophen-2-yl)methyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-chloro-2-thienyl)methyl]-3-{3-[isobutyl(methyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9619474
• LogD (pH = 7.4): 0.56941026
• Log P: 3.5457075
• 摩尔折射率: 111.3505 cm^3
• 极化性: 43.880344 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.71
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8