1-(1-methyl-5-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 716449
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(cn(c(c1)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)C(=O)C
• InChI: InChI=1S/C19H26N4OS/c1-14(24)16-5-19(21(2)8-16)11-23-7-15-3-4-18(23)10-22(6-15)9-17-12-25-13-20-17/h5,8,12-13,15,18H,3-4,6-7,9-11H2,1-2H3/t15-,18+/m0/s1
• InChIKey: ZHRMSZQUKWBJPP-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89688
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4926869
• LogD (pH = 7.4): 1.1776056
• Log P: 1.5777949
• 摩尔折射率: 101.7068 cm^3
• 极化性: 39.069557 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -1.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5