3-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 493839
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc3c(s1)CCCC3)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H21N3O2S/c1-17-9-15(20-14(17)19)6-7-18(10-15)8-13-16-11-4-2-3-5-12(11)21-13/h2-10H2,1H3
• InChIKey: LMRBVHDHAIKXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.060561072
• LogD (pH = 7.4): 1.4461437
• Log P: 1.670487
• 摩尔折射率: 80.5337 cm^3
• 极化性: 31.32575 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2