(3aR,6aR)-2-[(4-methylpiperidin-1-yl)sulfonyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 463290
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CN(C2)CC=C)C(=O)O)N1CCC(CC1)C
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)N1CCC(CC1)C)C(=O)O
• InChI: InChI=1S/C16H27N3O4S/c1-3-6-17-9-14-10-19(12-16(14,11-17)15(20)21)24(22,23)18-7-4-13(2)5-8-18/h3,13-14H,1,4-12H2,2H3,(H,20,21)/t14-,16-/m1/s1
• InChIKey: FANOSBQRUUYQOY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(4-methylpiperidin-1-yl)sulfonyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(4-methylpiperidin-1-ylsulfonyl)-5-(prop-2-en-1-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-[(4-methyl-1-piperidinyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1251526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6970046
• LogD (pH = 7.4): -2.7417035
• Log P: -2.6973338
• 摩尔折射率: 91.9513 cm^3
• 极化性: 36.701015 Å^3
• 极化表面积: 81.16 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: 0.45
• LOG S: -4.26
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3